3-phenoxybenzene-1-sulfonyl chloride

• ChemBase ID: 76107
• Molecular Formular: C12H9ClO3S
• Molecular Mass: 268.71606
• Monoisotopic Mass: 267.99609283
• SMILES: S(=O)(=O)(c1cccc(c1)Oc1ccccc1)Cl
• Canonical SMILES: ClS(=O)(=O)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C12H9ClO3S/c13-17(14,15)12-8-4-7-11(9-12)16-10-5-2-1-3-6-10/h1-9H
• InChIKey: JXJUPXKGJUPDHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenoxybenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-phenoxybenzenesulfonyl chloride
• Synonyms: 3-(Chlorosulphonyl)diphenyl ether; 3-Phenoxybenzenesulphonyl chloride

Database IDs

• CAS Number: 252873-46-4
• MDL Number: MFCD02089483
• PubChem SID: 162041022
• PubChem CID: 2760338

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.419836
• LogD (pH = 7.4): 3.419836
• Log P: 3.419836
• Molar Refractivity: 66.493 cm^3
• Polarizability: 26.69316 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon